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{
"id": "mp-1040411",
"created_at": "2022-09-04T14:44:20.024378Z",
"structure_string": "Cs1 Hf1 Mg30 O31\n1.0\n8.664027 -0.000085 0.000008\n-0.000086 8.772126 0.000026\n0.000005 0.000030 8.770687\nCs Hf Mg O\n1 1 30 31\ndirect\n0.052258 0.000031 0.999988 Cs\n0.997284 0.000009 0.499988 Hf\n0.993988 0.500019 0.000001 Mg\n0.998220 0.500016 0.499999 Mg\n0.491089 0.000002 0.999998 Mg\n0.510870 1.000000 0.500003 Mg\n0.505653 0.499998 0.999999 Mg\n0.500843 0.499999 0.499999 Mg\n0.995911 0.262189 0.245417 Mg\n0.995912 0.262195 0.754576 Mg\n0.995933 0.737855 0.245418 Mg\n0.995927 0.737848 0.754574 Mg\n0.502362 0.252966 0.248871 Mg\n0.502364 0.252959 0.751128 Mg\n0.502376 0.747028 0.248871 Mg\n0.502377 0.747030 0.751128 Mg\n0.273933 0.999985 0.258305 Mg\n0.273930 0.999970 0.741684 Mg\n0.250843 0.500004 0.251600 Mg\n0.250842 0.499999 0.748401 Mg\n0.742046 0.000002 0.239942 Mg\n0.742058 0.000003 0.760096 Mg\n0.746874 0.500009 0.248399 Mg\n0.746872 0.500007 0.751602 Mg\n0.262612 0.266824 0.000007 Mg\n0.255661 0.258938 0.500002 Mg\n0.262619 0.733174 0.999997 Mg\n0.255686 0.741057 0.499996 Mg\n0.747327 0.252403 0.000003 Mg\n0.743247 0.256642 0.500002 Mg\n0.747332 0.747620 0.000003 Mg\n0.743270 0.743363 0.500000 Mg\n0.245236 0.999931 0.499997 O\n0.254992 0.499995 0.999996 O\n0.248639 0.499989 0.500005 O\n0.723737 0.999999 0.000006 O\n0.751883 0.000076 0.499993 O\n0.745227 0.500009 0.000000 O\n0.750231 0.500009 0.500001 O\n0.246777 0.249633 0.252065 O\n0.246765 0.249603 0.747954 O\n0.246804 0.750366 0.252034 O\n0.246797 0.750363 0.747953 O\n0.749330 0.252517 0.251227 O\n0.749337 0.252515 0.748776 O\n0.749327 0.747485 0.251247 O\n0.749327 0.747483 0.748754 O\n0.977959 0.999927 0.275008 O\n0.977953 0.999912 0.724981 O\n0.999405 0.500013 0.258972 O\n0.999407 0.500011 0.741028 O\n0.507041 0.999995 0.265195 O\n0.507043 0.000003 0.734810 O\n0.498633 0.499997 0.253758 O\n0.498630 0.499993 0.746242 O\n0.992461 0.281545 0.000003 O\n0.999267 0.245205 0.500005 O\n0.992469 0.718495 -0.000000 O\n0.999341 0.754799 0.499992 O\n0.504223 0.262174 0.999997 O\n0.499485 0.251448 0.500002 O\n0.504233 0.737820 0.000002 O\n0.499523 0.748548 0.499999 O\n",
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"formula_full": "Cs1 Hf1 Mg30 O31",
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"updated_at": "2021-11-28T01:36:34.889000Z",
"spacegroup": 25
},
{
"id": "mp-19358",
"created_at": "2022-09-04T14:44:20.028342Z",
"structure_string": "Sm4 Mn8 O20\n1.0\n5.814199 0.000000 0.000000\n0.000000 7.505496 0.000000\n0.000000 0.000000 8.673770\nSm Mn O\n4 8 20\ndirect\n0.000000 0.360396 0.671496 Sm\n0.000000 0.639604 0.328504 Sm\n0.000000 0.860396 0.828504 Sm\n0.000000 0.139604 0.171496 Sm\n0.500000 0.089745 0.849789 Mn\n0.500000 0.910255 0.150211 Mn\n0.500000 0.589745 0.650211 Mn\n0.500000 0.410255 0.349789 Mn\n0.255481 0.500000 0.000000 Mn\n0.744519 0.000000 0.500000 Mn\n0.744519 0.500000 0.000000 Mn\n0.255481 0.000000 0.500000 Mn\n0.244492 0.897792 0.293156 O\n0.244492 0.102208 0.706844 O\n0.755508 0.397792 0.206844 O\n0.755508 0.602208 0.793156 O\n0.755508 0.102208 0.706844 O\n0.755508 0.897792 0.293156 O\n0.244492 0.602208 0.793156 O\n0.244492 0.397792 0.206844 O\n0.500000 0.348391 0.933553 O\n0.500000 0.651609 0.066447 O\n0.500000 0.848391 0.566447 O\n0.500000 0.151609 0.433553 O\n0.274232 0.000000 0.000000 O\n0.725768 0.500000 0.500000 O\n0.725768 0.000000 0.000000 O\n0.274232 0.500000 0.500000 O\n0.000000 0.160315 0.445588 O\n0.000000 0.839685 0.554412 O\n0.000000 0.660315 0.054412 O\n0.000000 0.339685 0.945588 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.08454205233096647,
"volume": 378.5098553643568,
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"formula_full": "Sm4 Mn8 O20",
"formula_reduced": "SmMn2O5",
"formula_anonymous": "AB2C5",
"energy": -275.24281509,
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"spacegroup": 55
},
{
"id": "mp-1175295",
"created_at": "2022-09-04T14:44:20.032807Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.439210 7.838564 0.000000\n-1.439210 7.838564 0.000000\n0.000000 6.647893 9.665499\nLi Mn Co O\n7 4 1 12\ndirect\n0.665737 0.665737 0.750094 Li\n0.000715 0.000715 0.250282 Li\n0.333160 0.333160 0.755784 Li\n0.673526 0.673526 0.243327 Li\n0.995628 0.995628 0.753816 Li\n0.332060 0.332060 0.246218 Li\n0.333482 0.333482 0.999714 Li\n0.994171 0.994171 0.003295 Mn\n0.672212 0.672212 0.997086 Mn\n0.331071 0.331071 0.501018 Mn\n0.001779 0.001779 0.499635 Mn\n0.667115 0.667115 0.499268 Co\n0.502625 0.502625 0.886588 O\n0.836064 0.836064 0.383599 O\n0.156945 0.156945 0.893289 O\n0.506356 0.506356 0.381455 O\n0.813259 0.813259 0.886888 O\n0.171635 0.171635 0.384341 O\n0.827464 0.827464 0.617681 O\n0.164342 0.164342 0.113326 O\n0.497177 0.497177 0.617961 O\n0.852976 0.852976 0.113304 O\n0.161147 0.161147 0.614974 O\n0.509364 0.509364 0.107057 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.953878706023029,
"density_atomic": 0.11005158182864475,
"volume": 218.07955507054027,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.49924493,
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"updated_at": "2021-11-28T01:36:24.127000Z",
"spacegroup": 8
},
{
"id": "mp-10342",
"created_at": "2022-09-04T14:44:20.044250Z",
"structure_string": "Tm6 Re1 O12\n1.0\n4.155746 -4.850119 0.000000\n4.155746 4.850119 0.000000\n-1.504767 0.000000 6.207218\nTm Re O\n6 1 12\ndirect\n0.682523 0.856110 0.389975 Tm\n0.389975 0.682523 0.856110 Tm\n0.856110 0.389975 0.682523 Tm\n0.317477 0.143890 0.610025 Tm\n0.610025 0.317477 0.143890 Tm\n0.143890 0.610025 0.317477 Tm\n0.000000 0.000000 0.000000 Re\n0.430192 0.589937 0.177342 O\n0.177342 0.430192 0.589937 O\n0.589937 0.177342 0.430192 O\n0.569808 0.410063 0.822658 O\n0.822658 0.569808 0.410063 O\n0.410063 0.822658 0.569808 O\n0.922307 0.038437 0.701536 O\n0.961563 0.298464 0.077693 O\n0.298464 0.077693 0.961563 O\n0.077693 0.961563 0.298464 O\n0.038437 0.701536 0.922307 O\n0.701536 0.922307 0.038437 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 9.236323269406759,
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"volume": 250.22366669177876,
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"formula_full": "Tm6 Re1 O12",
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"energy": -168.66302743,
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"updated_at": "2021-11-28T01:36:37.120000Z",
"spacegroup": 148
},
{
"id": "mp-860838",
"created_at": "2022-09-04T14:44:20.045126Z",
"structure_string": "Li2 Cr5 Si4 O14\n1.0\n7.614092 0.000000 0.000000\n-3.258249 7.358836 0.000000\n-1.527969 -0.780535 5.371152\nLi Cr Si O\n2 5 4 14\ndirect\n0.451929 0.233021 0.107855 Li\n0.548071 0.766979 0.892145 Li\n0.000000 0.000000 0.000000 Cr\n0.812091 0.080064 0.384261 Cr\n0.710308 0.664247 0.574279 Cr\n0.289692 0.335753 0.425721 Cr\n0.187909 0.919936 0.615739 Cr\n0.856150 0.494435 0.223238 Si\n0.396785 0.795552 0.209334 Si\n0.603215 0.204448 0.790666 Si\n0.143850 0.505565 0.776762 Si\n0.569816 0.884877 0.170263 O\n0.954040 0.781475 0.347540 O\n0.276078 0.536900 0.017379 O\n0.726493 0.408151 0.324726 O\n0.271115 0.027173 0.187163 O\n0.444687 0.707867 0.408493 O\n0.011408 0.306655 0.229123 O\n0.988592 0.693345 0.770877 O\n0.555313 0.292133 0.591507 O\n0.728885 0.972827 0.812837 O\n0.273507 0.591849 0.675274 O\n0.723922 0.463100 0.982621 O\n0.045960 0.218525 0.652460 O\n0.430184 0.115123 0.829737 O\n",
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"formula_full": "Li2 Cr5 Si4 O14",
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{
"id": "mp-1079888",
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"structure_string": "Ti4 Se4\n1.0\n12.904207 -1.794847 0.000000\n12.904207 1.794847 0.000000\n12.654561 0.000000 3.098726\nTi Se\n4 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.914369 0.914369 0.914369 Ti\n0.085631 0.085631 0.085631 Ti\n0.792533 0.792533 0.792533 Se\n0.207467 0.207467 0.207467 Se\n0.624174 0.624174 0.624174 Se\n0.375826 0.375826 0.375826 Se\n",
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{
"id": "mp-754669",
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"structure_string": "Li8 V4 P8 O28\n1.0\n-2.729870 0.000062 -6.745634\n0.000005 8.517085 -0.000078\n7.474235 0.000068 -6.734018\nLi V P O\n8 4 8 28\ndirect\n0.086450 0.849382 0.262724 Li\n0.586434 0.849392 0.762733 Li\n0.913548 0.349376 0.737276 Li\n0.413571 0.349397 0.237259 Li\n0.315038 0.164266 0.588719 Li\n0.815034 0.164262 0.088697 Li\n0.684971 0.664274 0.411284 Li\n0.184962 0.664261 0.911302 Li\n0.535188 0.497449 0.743278 V\n0.464823 0.997466 0.256715 V\n0.035148 0.497433 0.243332 V\n0.964852 0.997439 0.756671 V\n0.044780 0.182719 0.433739 P\n0.544775 0.182719 0.933736 P\n0.955217 0.682728 0.566264 P\n0.455226 0.682719 0.066263 P\n0.352486 0.790932 0.561346 P\n0.852487 0.790933 0.061350 P\n0.647519 0.290936 0.438648 P\n0.147500 0.290931 0.938650 P\n0.027204 0.315412 0.094940 O\n0.527213 0.315413 0.594938 O\n0.972789 0.815413 0.905060 O\n0.472785 0.815412 0.405059 O\n0.980051 0.699262 0.129092 O\n0.480080 0.699271 0.629092 O\n0.019908 0.199279 0.870905 O\n0.519926 0.199271 0.370905 O\n0.148030 0.036103 0.355958 O\n0.648024 0.036105 0.855953 O\n0.851975 0.536109 0.644032 O\n0.351977 0.536111 0.144041 O\n0.136789 0.334664 0.360671 O\n0.636788 0.334674 0.860617 O\n0.863223 0.834673 0.639360 O\n0.363219 0.834684 0.139371 O\n0.968937 0.684513 0.409187 O\n0.468939 0.684511 0.909187 O\n0.031068 0.184499 0.590818 O\n0.531064 0.184510 0.090815 O\n0.728754 0.442104 0.357635 O\n0.228764 0.442103 0.857643 O\n0.271246 0.942103 0.642360 O\n0.771245 0.942106 0.142363 O\n0.825309 0.171021 0.427706 O\n0.325289 0.171012 0.927708 O\n0.174699 0.671013 0.572300 O\n0.674703 0.671009 0.072301 O\n",
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{
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"structure_string": "Nd4 I4 O36\n1.0\n10.687803 0.000000 0.000000\n0.000000 9.029499 0.000000\n0.000000 6.543658 9.022351\nNd I O\n4 4 36\ndirect\n0.647635 0.907743 0.127367 Nd\n0.352365 0.092257 0.872633 Nd\n0.147635 0.092257 0.372633 Nd\n0.852365 0.907743 0.627367 Nd\n0.855922 0.034946 0.268274 I\n0.144078 0.965054 0.731726 I\n0.355922 0.965054 0.231726 I\n0.644078 0.034946 0.768274 I\n0.967960 0.905993 0.438844 O\n0.032040 0.094007 0.561156 O\n0.467960 0.094007 0.061156 O\n0.532040 0.905993 0.938844 O\n0.242537 0.846439 0.387751 O\n0.757463 0.153561 0.612249 O\n0.742537 0.153561 0.112249 O\n0.257463 0.846439 0.887751 O\n0.742260 0.572448 0.115060 O\n0.257740 0.427552 0.884940 O\n0.242260 0.427552 0.384940 O\n0.757740 0.572448 0.615060 O\n0.708847 0.557707 0.522452 O\n0.291153 0.442293 0.477548 O\n0.208847 0.442293 0.977548 O\n0.791153 0.557707 0.022452 O\n0.513181 0.468090 0.274041 O\n0.486819 0.531910 0.725959 O\n0.013181 0.531910 0.225959 O\n0.986819 0.468090 0.774041 O\n0.444619 0.509115 0.169618 O\n0.555381 0.490885 0.830382 O\n0.944619 0.490885 0.330382 O\n0.055381 0.509115 0.669618 O\n0.246135 0.967917 0.103219 O\n0.753865 0.032083 0.896781 O\n0.746135 0.032083 0.396781 O\n0.253865 0.967917 0.603219 O\n0.478217 0.788093 0.321987 O\n0.521783 0.211907 0.678013 O\n0.978217 0.211907 0.178013 O\n0.021783 0.788093 0.821987 O\n0.846191 0.833772 0.264895 O\n0.153809 0.166228 0.735105 O\n0.346191 0.166228 0.235105 O\n0.653809 0.833772 0.764895 O\n",
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N\n0.381413 0.352612 0.128240 N\n0.722277 0.613035 0.698010 N\n0.613035 0.722277 0.801990 N\n0.277723 0.386965 0.301990 N\n0.386965 0.277723 0.198010 N\n0.812561 0.069897 0.642769 N\n0.069897 0.812561 0.857231 N\n0.187439 0.930103 0.357231 N\n0.930103 0.187439 0.142769 N\n0.808238 0.244044 0.691683 N\n0.244044 0.808238 0.808317 N\n0.191762 0.755956 0.308317 N\n0.755956 0.191762 0.191683 N\n0.433467 0.741692 0.660325 O\n0.741692 0.433467 0.839675 O\n0.566533 0.258308 0.339675 O\n0.258308 0.566533 0.160325 O\n0.181476 0.652113 0.701026 O\n0.652113 0.181476 0.798974 O\n0.818524 0.347887 0.298974 O\n0.347887 0.818524 0.201026 O\n0.489915 0.852878 0.730897 O\n0.852878 0.489915 0.769103 O\n0.510085 0.147122 0.269103 O\n0.147122 0.510085 0.230897 O\n0.361600 0.533482 0.720051 O\n0.533482 0.361600 0.779949 O\n0.638400 0.466518 0.279949 O\n0.466518 0.638400 0.220051 O\n0.040096 0.827352 0.570294 O\n0.827352 0.040096 0.929706 O\n0.959904 0.172648 0.429706 O\n0.172648 0.959904 0.070294 O\n0.950708 0.529578 0.559042 O\n0.529578 0.950708 0.940958 O\n0.049292 0.470422 0.440958 O\n0.470422 0.049292 0.059042 O\n0.994535 0.728028 0.498597 O\n0.728028 0.994535 0.001403 O\n0.005465 0.271972 0.501403 O\n0.271972 0.005465 0.998597 O\n0.731302 0.597699 0.542672 O\n0.597699 0.731302 0.957328 O\n0.268698 0.402301 0.457328 O\n0.402301 0.268698 0.042672 O\n0.253366 0.970608 0.648607 O\n0.970608 0.253366 0.851393 O\n0.746634 0.029392 0.351393 O\n0.029392 0.746634 0.148607 O\n0.403738 0.900714 0.580021 O\n0.900714 0.403738 0.919979 O\n0.596262 0.099286 0.419979 O\n0.099286 0.596262 0.080021 O\n0.882100 0.602543 0.648565 O\n0.602543 0.882100 0.851435 O\n0.117900 0.397457 0.351435 O\n0.397457 0.117900 0.148565 O\n0.013746 0.375953 0.640215 O\n0.375953 0.013746 0.859785 O\n0.986254 0.624047 0.359785 O\n0.624047 0.986254 0.140215 O\n0.289711 0.544713 0.583973 O\n0.544713 0.289711 0.916027 O\n0.710289 0.455287 0.416027 O\n0.455287 0.710289 0.083973 O\n0.037663 0.129550 0.576335 O\n0.129550 0.037663 0.923665 O\n0.962337 0.870450 0.423665 O\n0.870450 0.962337 0.076335 O\n0.526562 0.708368 0.519355 O\n0.708368 0.526562 0.980645 O\n0.473438 0.291632 0.480645 O\n0.291632 0.473438 0.019355 O\n",
"nsites": 200,
"nelements": 6,
"elements": [
"Th",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Th",
"density": 2.204593932420354,
"density_atomic": 0.09265850587804694,
"volume": 2158.46346867746,
"volume_molar": 6.4992854168467575,
"formula_full": "Th4 H80 C16 S8 N32 O60",
"formula_reduced": "ThH20C4S2N8O15",
"formula_anonymous": "AB2C4D8E15F20",
"energy": -1274.09178891,
"energy_per_atom": -6.37045894455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1221.31978891,
"band_gap": 0.4196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9888411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.689000Z",
"spacegroup": 15
}
]
}